2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

Systemtic Name: 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone IUPAC Name: 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-[4-(2-pyrimidyl)piperazino]ethanone Formula: C21H25F3N7O3+ MolecularWeight: 480.46351

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)N2CCN(CC2)C3=NC=CC=N3)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)N2CCN(CC2)C3=NC=CC=N3)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C21H24F3N7O3/c22-21(23,24)16-2-3-17(18(14-16)31(33)34)28-8-6-27(7-9-28)15-19(32)29-10-12-30(13-11-29)20-25-4-1-5-26-20/h1-5,14H,6-13,15H2/p+1